4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride

C19H28ClN5O2S — CID 119445013

About 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride

4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride (PubChem CID 119445013) has the molecular formula C19H28ClN5O2S and a molecular weight of 425.99 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
• PubChem CID: 119445013
• Molecular Formula: C19H28ClN5O2S
• Molecular Weight: 425.99 g/mol
• Exact Mass: 425.17
• IUPAC Name: 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
• SMILES: Cc1c(C(=O)NCCN2CCNCC2)sc2nc3n(c(=O)c12)CCCCC3.Cl
• InChI: InChI=1S/C19H27N5O2S.ClH/c1-13-15-18(22-14-5-3-2-4-9-24(14)19(15)26)27-16(13)17(25)21-8-12-23-10-6-20-7-11-23;/h20H,2-12H2,1H3,(H,21,25);1H
• InChIKey: IDXAREYRRSCLBI-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.99
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?

The IUPAC name of 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride (CID 119445013) is 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride.

What is the SMILES notation for 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?

The canonical SMILES for 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride is Cc1c(C(=O)NCCN2CCNCC2)sc2nc3n(c(=O)c12)CCCCC3.Cl.

What is the InChIKey of 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?

The InChIKey is IDXAREYRRSCLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.ClH/c1-13-15-18(22-14-5-3-2-4-9-24(14)19(15)26)27-16(13)17(25)21-8-12-23-10-6-20-7-11-23;/h20H,2-12H2,1H3,(H,21,25);1H.

What are the key properties of 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?

4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride has a molecular weight of 425.99 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-(2-piperazin-1-ylethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride is sourced from PubChem (CID 119445013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).